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Information card for entry 4510733
Preview
| Coordinates | 4510733.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 N2 O |
|---|---|
| Calculated formula | C15 H12 N2 O |
| SMILES | O=C(N1c2c(cccc2)C=Cc2ccccc12)N |
| Title of publication | Electron Properties of Carbamazepine Drug in Form III |
| Authors of publication | El Hassan, Nouha; Ikni, Aziza; Gillet, Jean-Michel; Spasojevic-de Biré, Anne; Ghermani, Nour Eddine |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 7 |
| Pages of publication | 2887 |
| a | 7.4874 ± 0.0002 Å |
| b | 11.0406 ± 0.0003 Å |
| c | 13.7754 ± 0.0004 Å |
| α | 90° |
| β | 92.939 ± 0.001° |
| γ | 90° |
| Cell volume | 1137.25 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0114 |
| Residual factor for significantly intense reflections | 0.0114 |
| Weighted residual factors for significantly intense reflections | 0.0108 |
| Weighted residual factors for all reflections included in the refinement | 0.0108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.589 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4510733.cif |
| 288073 | 2023-12-06 | cif/ Changed data name '_atom_site_refinement_flag' to '_atom_site_refinement_flags' in entries 1512202, 1512203, 4081350, 4510731, 4510733. |
4510733.cif |
| 282087 | 2023-03-28 | cif/4/51/07/ (antanas@echidna) Changed the '_refine_ls_structure_factor_coef' data item value from 'F**1' to 'F' after consulting the original publication. |
4510733.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4510733.cif |
| 113134 | 2014-05-08 | cif/ Adding structures of 4510733 via cif-deposit CGI script. |
4510733.cif |
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Users of the data should acknowledge the original authors of the
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